5-cyclopropanecarbonyl-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 532800
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(nns1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1snnc1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H22N6O2S/c1-11-14(27-22-21-11)17(26)23-8-5-18(6-9-23)15-13(19-10-20-15)4-7-24(18)16(25)12-2-3-12/h10,12H,2-9H2,1H3,(H,19,20)
• InChIKey: YWELGZLHFKZMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65046126
• LogD (pH = 7.4): -0.20800184
• Log P: -0.19590756
• 摩尔折射率: 101.1074 cm^3
• 极化性: 37.673573 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.94
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2